2-{16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl}-4-nitrobenzoic acid

• ChemBase ID: 71541
• Molecular Formular: C25H16N2O6
• Molecular Mass: 440.40434
• Monoisotopic Mass: 440.10083624
• SMILES: c1cc2c(cc1)C1c3c(C2C2C(=O)N(c4cc(ccc4C(=O)O)[N+](=O)[O-])C(=O)C12)cccc3
• Canonical SMILES: O=C1N(C(=O)C2C1C1c3ccccc3C2c2c1cccc2)c1cc(ccc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C25H16N2O6/c28-23-21-19-13-5-1-2-6-14(13)20(16-8-4-3-7-15(16)19)22(21)24(29)26(23)18-11-12(27(32)33)9-10-17(18)25(30)31/h1-11,19-22H,(H,30,31)
• InChIKey: OPDXPZMJGYBQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{16,18-dioxo-17-azapentacyclo[6.6.5.0^2,^7.0^9,^14.0^15,^19]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl}-4-nitrobenzoic acid
• IUPAC Traditional name: 2-{16,18-dioxo-17-azapentacyclo[6.6.5.0^2,^7.0^9,^14.0^15,^19]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl}-4-nitrobenzoic acid
• Synonyms: 2-(16,18-Dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]-nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-nitrobenzoic acid

Database IDs

• PubChem SID: 162103942
• PubChem CID: 3129625

CALCULATED PROPERTIES

• Acid pKa: 2.899412
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0702678
• LogD (pH = 7.4): 0.1382178
• Log P: 3.6236024
• Molar Refractivity: 117.2488 cm^3
• Polarizability: 43.870895 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT